Chemical ID: 4791314

CC(C)OC(=O)CSc1nnc(n1c2ccccc2)c3ccccc3Cl
Chemical ID:
4791314
Name [?]:
isopropyl 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
CC(C)OC(=O)CSc1nnc(n1c2ccccc2)c3ccccc3Cl
InChi [?]:
InChI=1/C19H18ClN3O2S/c1-13(2)25-17(24)12-26-19-22-21-18(15-10-6-7-11-16(15)20)23(19)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,16,18,22,23,15,19,21,24,7,2,14,20,25,5,12,9,26,11,10,13,6,4,8/E:(1,2)(4,5)(8,9)/rA:26nCCCOCOCSCNNCNCCCCCCCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s12;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18ClN3O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.4537
Area:599.311
Solvation:-2.52909
Coulombic:-33.6299
Bond Count [?]
All:28
Single:19
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:387.884
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.57
LogP (Chemaxon):4.47

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Descriptor Annotations

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